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1-(8-Fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-(1H-indol-3-yl)-2-methyl-1-propanone
CC(Cc1c[nH]c2c1cccc2)C(=O)N3CCc4c(c5cc(ccc5[nH]4)F)C3
InChI=1S/C23H22FN3O/c1-14(10-15-12-25-20-5-3-2-4-17(15)20)23(28)27-9-8-22-19(13-27)18-11-16(24)6-7-21(18)26-22/h2-7,11-12,14,25-26H,8-10,13H2,1H3
WIZPIGIYXYPHQS-UHFFFAOYSA-N
CSID:21361865, http://www.chemspider.com/Chemical-Structure.21361865.html (accessed 17:59, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.72 (Adapted Stein & Brown method) Melting Pt (deg C): 235.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.47E-012 (Modified Grain method) Subcooled liquid VP: 1.57E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03985 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.050E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -15.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0783 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7586 (months ) Biowin4 (Primary Survey Model) : 3.3879 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3927 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1116 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.09E-007 Pa (1.57E-009 mm Hg) Log Koa (Koawin est ): 20.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.3 Octanol/air (Koa) model: 2.51E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.6510 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.219E+006 Log Koc: 6.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.841 (BCF = 692.8) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 9.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.193E+014 hours (4.97E+012 days) Half-Life from Model Lake : 1.301E+015 hours (5.422E+013 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.64e-008 1.11 1000 Water 7.44 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 9.26 1.3e+004 0 Persistence Time: 3.15e+003 hr
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